GENERAL INFO

Title: 000036423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 3 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1857.01778611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7196 1.7876 -1.0827 3.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6770 -106.0203 -101.7263 9.9827 -5.8969 -1.4085

JOB |

Energies

Energy Value Units
SCF Done: -1857.01785160 Eh
Zero-point correction 0.152564 Eh
Thermal correction to Energy 0.166517 Eh
Thermal correction to Enthalpy 0.167461 Eh
Thermal correction to Gibbs Free Energy 0.110141 Eh
Sum of electronic and zero-point Energies -1856.865288 Eh
Sum of electronic and thermal Energies -1856.851334 Eh
Sum of electronic and thermal Enthalpies -1856.850390 Eh
Sum of electronic and thermal Free Energies -1856.907710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5180 -2.0833 -1.0420 3.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8010 -103.6175 -102.0882 10.8852 6.4937 1.6685

Report data Creative Commons License
This HTML file Creative Commons License